2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

C14H22O3S — CID 65138625

IUPAC2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1(SC2CCCC2)CC2(CCOCC2)C1
InChIInChI=1S/C14H22O3S/c15-12(16)14(18-11-3-1-2-4-11)9-13(10-14)5-7-17-8-6-13/h11H,1-10H2,(H,15,16)
InChIKeyGBUPGUVBQQLJSK-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.08
Rot. Bonds3

About 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65138625) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65138625
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1(SC2CCCC2)CC2(CCOCC2)C1
InChIInChI=1S/C14H22O3S/c15-12(16)14(18-11-3-1-2-4-11)9-13(10-14)5-7-17-8-6-13/h11H,1-10H2,(H,15,16)
InChIKeyGBUPGUVBQQLJSK-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65138625) is 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is O=C(O)C1(SC2CCCC2)CC2(CCOCC2)C1.
What is the InChIKey of 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is GBUPGUVBQQLJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c15-12(16)14(18-11-3-1-2-4-11)9-13(10-14)5-7-17-8-6-13/h11H,1-10H2,(H,15,16).
What are the key properties of 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 270.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65138625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).